N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 774767
• Molecular Formular: C17H21F3N4O2
• Molecular Mass: 370.3694496
• Monoisotopic Mass: 370.16166059
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCCN1C(CO)CCCC1)c2)C(F)(F)F
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)16-22-13-5-4-11(9-14(13)23-16)15(26)21-6-8-24-7-2-1-3-12(24)10-25/h4-5,9,12,25H,1-3,6-8,10H2,(H,21,26)(H,22,23)
• InChIKey: YVTJSTAQZIQWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81797
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.63269097
• LogD (pH = 7.4): 1.1142575
• Log P: 1.4647288
• Molar Refractivity: 90.5181 cm^3
• Polarizability: 34.713043 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -3.27
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6